Molecule
ID:76899
General Information
Molecular Formula
C₁₀H₁₀ClNO
Molecular Mass
195.6455
Exact Mass
195.04509163
Charge
0
InChI
InChI=1S/C10H10ClNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2
InChIKey
IEYZBUJHHBTQCR-UHFFFAOYSA-N
Canonic Smiles
OCCc1c[nH]c2c1cc(Cl)cc2
Isomeric Smiles
[nH]1c2c(cc(cc2)Cl)c(c1)CCO
Calculated Properties
JChem
Acid pKa
15.784782
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.1973639
LogD (pH = 7.4)
2.1973639
Log P
2.1973639
Molar Refractivity
53.5202
Polarizability
21.615656
Polar Surface Area
36.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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